N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

C22H33IN4O3 — CID 111661830

About N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111661830) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
• PubChem CID: 111661830
• Molecular Formula: C22H33IN4O3
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCNC(=O)c1cccc(C)c1.I
• InChI: InChI=1S/C22H32N4O3.HI/c1-6-23-21(26-14-22(5,28)19-13-16(3)29-17(19)4)25-11-10-24-20(27)18-9-7-8-15(2)12-18;/h7-9,12-13,28H,6,10-11,14H2,1-5H3,(H,24,27)(H2,23,25,26);1H
• InChIKey: XBKYQEXDSMXACH-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 98.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?

The IUPAC name of N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111661830) is N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCNC(=O)c1cccc(C)c1.I.

What is the InChIKey of N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?

The InChIKey is XBKYQEXDSMXACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-6-23-21(26-14-22(5,28)19-13-16(3)29-17(19)4)25-11-10-24-20(27)18-9-7-8-15(2)12-18;/h7-9,12-13,28H,6,10-11,14H2,1-5H3,(H,24,27)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?

N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111661830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).